CID 112859

Einecs 263-596-3

Structural Information

Molecular Formula
C29H49ClN2O4S
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)Cl)NC(=O)CC(=O)C(C)(C)C
InChI
InChI=1S/C29H49ClN2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-37(35,36)32-24-19-20-25(30)26(22-24)31-28(34)23-27(33)29(2,3)4/h19-20,22,32H,5-18,21,23H2,1-4H3,(H,31,34)
InChIKey
JRLRLQORDCAMLV-UHFFFAOYSA-N
Compound name
N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

556.3102 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.31748 240.1
[M+Na]+ 579.29942 240.0
[M-H]- 555.30292 241.0
[M+NH4]+ 574.34402 245.6
[M+K]+ 595.27336 232.8
[M+H-H2O]+ 539.30746 232.0
[M+HCOO]- 601.30840 246.8
[M+CH3COO]- 615.32405 255.8
[M+Na-2H]- 577.28487 235.5
[M]+ 556.30965 250.9
[M]- 556.31075 250.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe